1-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-nitropyrazole-5-carboxamide

C9H12N4O7 — CID 23269148

IUPAC1-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-nitropyrazole-5-carboxamide
SMILESNC(=O)c1c([N+](=O)[O-])cnn1[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C9H12N4O7/c10-8(17)5-3(13(18)19)1-11-12(5)9-7(16)6(15)4(2-14)20-9/h1,4,6-7,9,14-16H,2H2,(H2,10,17)/t4-,6-,7+,9+/m1/s1
InChIKeyMDEBJFLGSBPOQF-XNEQSKADSA-N
MW288.22 g/mol
LogP-2.50
Rot. Bonds4

About 1-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-nitropyrazole-5-carboxamide

1-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-nitropyrazole-5-carboxamide (PubChem CID 23269148) has the molecular formula C9H12N4O7 and a molecular weight of 288.22 g/mol. Its IUPAC name is 1-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-nitropyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-nitropyrazole-5-carboxamide
PubChem CID23269148
Molecular FormulaC9H12N4O7
Molecular Weight288.22 g/mol
Exact Mass288.07
IUPAC Name1-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-nitropyrazole-5-carboxamide
SMILESNC(=O)c1c([N+](=O)[O-])cnn1[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C9H12N4O7/c10-8(17)5-3(13(18)19)1-11-12(5)9-7(16)6(15)4(2-14)20-9/h1,4,6-7,9,14-16H,2H2,(H2,10,17)/t4-,6-,7+,9+/m1/s1
InChIKeyMDEBJFLGSBPOQF-XNEQSKADSA-N
XLogP-2.50
TPSA173.97 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.22
LogP ≤ 5-2.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]triazole-4-carboxamide
CID 69091440
(2R,3S,4R,5R)-2-(hydroxy(113C)methyl)-5-(5-nitroimidazol-1-yl)oxolane-3,4-diol
CID 11184159
1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazole-4-carboxamide
CID 59330607
(2R,3R,4S,5R)-2-(5-chloro-4-nitroimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 15137881
5-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazole-3,4-dicarboxamide
CID 46875991
bis(1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4,5-dicarboxamide);hydrate
CID 21140713
(2R,3S,4R)-2-(hydroxymethyl)-5-(4-nitroimidazol-1-yl)oxolane-3,4-diol
CID 11481961
2-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazine-3,5-dione
CID 57211261
2-[(3S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazine-3,5-dione
CID 171699369
2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(hydroxyamino)-1,2,4-triazin-3-one
CID 137221145
2-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazine-3,5-dione
CID 7200516
5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl](4,5-13C2,315N)imidazole-4-carboxamide
CID 139026028

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-nitropyrazole-5-carboxamide?
The IUPAC name of 1-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-nitropyrazole-5-carboxamide (CID 23269148) is 1-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-nitropyrazole-5-carboxamide.
What is the SMILES notation for 1-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-nitropyrazole-5-carboxamide?
The canonical SMILES for 1-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-nitropyrazole-5-carboxamide is NC(=O)c1c([N+](=O)[O-])cnn1[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of 1-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-nitropyrazole-5-carboxamide?
The InChIKey is MDEBJFLGSBPOQF-XNEQSKADSA-N. The full InChI is InChI=1S/C9H12N4O7/c10-8(17)5-3(13(18)19)1-11-12(5)9-7(16)6(15)4(2-14)20-9/h1,4,6-7,9,14-16H,2H2,(H2,10,17)/t4-,6-,7+,9+/m1/s1.
What are the key properties of 1-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-nitropyrazole-5-carboxamide?
1-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-nitropyrazole-5-carboxamide has a molecular weight of 288.22 g/mol, XLogP of -2.50, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-nitropyrazole-5-carboxamide is sourced from PubChem (CID 23269148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).